N-cyclopropyl-2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 776658
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(CC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)CC(=O)NC1CC1
• InChI: InChI=1S/C21H31N3O3/c1-26-19-10-15-7-9-24(12-16(15)11-20(19)27-2)18-4-3-8-23(13-18)14-21(25)22-17-5-6-17/h10-11,17-18H,3-9,12-14H2,1-2H3,(H,22,25)
• InChIKey: PZQZTWWEHACFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]acetamide
• 别名: N-cyclopropyl-2-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• 极化性: 41.2985 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.404264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1539038
• LogD (pH = 7.4): 0.6486006
• Log P: 1.4836789
• 摩尔折射率: 106.0817 cm^3

Provided by Chembridge

• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.45